3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde

C9H15N3O — CID 83817035

IUPAC3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde
SMILESCN(C)CCc1cc(C=O)n(C)n1
InChIInChI=1S/C9H15N3O/c1-11(2)5-4-8-6-9(7-13)12(3)10-8/h6-7H,4-5H2,1-3H3
InChIKeyCVMBJFAVNSEILM-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.34
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde

3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde (PubChem CID 83817035) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde
PubChem CID83817035
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde
SMILESCN(C)CCc1cc(C=O)n(C)n1
InChIInChI=1S/C9H15N3O/c1-11(2)5-4-8-6-9(7-13)12(3)10-8/h6-7H,4-5H2,1-3H3
InChIKeyCVMBJFAVNSEILM-UHFFFAOYSA-N
XLogP0.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde (CID 83817035) is 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde is CN(C)CCc1cc(C=O)n(C)n1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde?
The InChIKey is CVMBJFAVNSEILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-11(2)5-4-8-6-9(7-13)12(3)10-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde?
3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde has a molecular weight of 181.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 83817035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).